/9H2O/9Agua-solo/basicity/water CONF70

Title:	/9H2O/9Agua-solo/basicity/water CONF70_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497452
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.166445	1.293466	-4.115530
H	0.264217	2.240389	-4.259374
H	-0.524540	1.030444	-4.731724
H	1.469152	1.384109	-0.008724
H	-1.645270	-1.477998	1.991811
H	0.527817	-1.815862	-0.166972
O	0.010824	-1.149414	2.680294
H	0.586729	-1.458542	1.946994
O	0.614762	1.940813	0.056639
H	0.211813	1.775863	0.986452
H	0.381901	-1.509166	3.492111
H	-0.053676	1.564484	-0.674336
O	-2.423862	-1.534061	1.405445
H	-2.811526	-0.653396	1.434933
O	2.695534	0.466741	-0.092565
H	2.297477	-0.424190	0.032663
O	1.340742	-1.819721	0.391208
H	1.724640	-2.698371	0.300489
O	-0.378715	1.493182	2.354192
H	-0.198764	0.541824	2.544811
H	0.125460	1.986782	3.011217
O	-1.029293	-1.564182	-0.882424
H	-1.618725	-1.590958	-0.086164
H	-1.352868	-2.246403	-1.480177
O	-0.943198	1.041159	-1.641884
H	-0.537311	1.117508	-2.536111
H	-1.012490	0.078411	-1.450815
H	3.021658	0.475413	-0.998377

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962764
O1	H3	0.962463
H4	O9	1.021848
H5	O13	0.976306
H6	O17	0.986117
O7	H8	0.982322
O7	H11	0.962375
O9	H10	1.026708
O9	H12	1.059602
O13	H14	0.962665
O15	H28	0.962771
O15	H16	0.983814
O17	H18	0.963137
O19	H21	0.964114
O19	H20	0.986813
O22	H24	0.963034
O22	H23	0.991048
O25	H27	0.983968
O25	H26	0.984995

Solvation input


CPCM Dielectric	-0.13862240Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04523579	Eh
Nuclear Repulsion	611.46575631	Eh
Electronic Energy	-1298.51099211	Eh
One Electron Energy	-2151.46754019	Eh
Two Electron Energy	852.95654809	Eh
Potential Energy	-1369.68102534	Eh
Kinetic Energy	682.63578955	Eh
Virial Ratio	2.00645944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61487	0.32392	0.93879
y	-1.68280	0.37063	-1.31217
z	-0.81010	-0.09319	-0.90329
μ [Debye]			4.69996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04523579	Eh
Dispersion correction	-0.01039477	Eh
Final Single Point Energy	-686.97759652	Eh
CPCM Dielectric	-0.1386224	Eh
Nuclear Repulsion	611.46575631	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.165370	1.293034	-4.111323
H	0.263496	2.239738	-4.256993
H	-0.523088	1.029497	-4.730545
H	1.470041	1.382739	-0.008282
H	-1.646162	-1.476225	1.988284
H	0.531474	-1.814971	-0.166614
O	0.009732	-1.149342	2.680530
H	0.587653	-1.456476	1.948219
O	0.615290	1.939894	0.054968
H	0.211354	1.775628	0.984576
H	0.378455	-1.511686	3.492456
H	-0.054008	1.564321	-0.676067
O	-2.426207	-1.534497	1.403795
H	-2.811995	-0.652875	1.433169
O	2.697901	0.467866	-0.093128
H	2.302386	-0.423170	0.042682
O	1.343030	-1.818976	0.392921
H	1.727068	-2.697406	0.302419
O	-0.376151	1.495421	2.354277
H	-0.204142	0.542694	2.542380
H	0.135205	1.982308	3.009707
O	-1.026970	-1.563838	-0.882735
H	-1.617672	-1.592034	-0.087514
H	-1.349506	-2.245245	-1.481952
O	-0.947660	1.042549	-1.641200
H	-0.540918	1.118655	-2.535146
H	-1.016127	0.079705	-1.450661
H	3.011093	0.471021	-1.004133

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962859
O1	H3	0.962737
H4	O9	1.022263
H5	O13	0.976470
H6	O17	0.985758
O7	H8	0.982142
O7	H11	0.962535
O9	H10	1.026800
O9	H12	1.059918
O13	H14	0.962784
O15	H28	0.963343
O15	H16	0.984287
O17	H18	0.962972
O19	H21	0.963396
O19	H20	0.986235
O22	H24	0.963019
O22	H23	0.991010
O25	H27	0.983901
O25	H26	0.985074

Solvation input


CPCM Dielectric	-0.13885330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04524979	Eh
Nuclear Repulsion	611.42467627	Eh
Electronic Energy	-1298.46992606	Eh
One Electron Energy	-2151.36878847	Eh
Two Electron Energy	852.89886241	Eh
Potential Energy	-1369.67900494	Eh
Kinetic Energy	682.63375515	Eh
Virial Ratio	2.00646246

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61206	0.32610	0.93816
y	-1.69342	0.37049	-1.32293
z	-0.81712	-0.09540	-0.91252
μ [Debye]			4.73006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04524979	Eh
Dispersion correction	-0.01039594	Eh
Final Single Point Energy	-686.97762514	Eh
CPCM Dielectric	-0.1388533	Eh
Nuclear Repulsion	611.42467627	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.163630	1.291444	-4.103711
H	0.261354	2.238100	-4.250932
H	-0.522973	1.028028	-4.725488
H	1.470533	1.379518	-0.015037
H	-1.650190	-1.474384	1.984723
H	0.538267	-1.816353	-0.161986
O	0.005623	-1.150202	2.681999
H	0.584162	-1.459155	1.951340
O	0.616279	1.938385	0.050042
H	0.216891	1.775743	0.981894
H	0.370612	-1.515488	3.494457
H	-0.059939	1.564857	-0.676230
O	-2.429442	-1.534329	1.399029
H	-2.812668	-0.651369	1.429325
O	2.699682	0.467328	-0.089964
H	2.300826	-0.422788	0.043072
O	1.348341	-1.818758	0.398800
H	1.734207	-2.696246	0.308641
O	-0.370843	1.497152	2.352294
H	-0.201141	0.544336	2.536548
H	0.147517	1.978492	3.005478
O	-1.020790	-1.563230	-0.884405
H	-1.614863	-1.590912	-0.091981
H	-1.342621	-2.243359	-1.485410
O	-0.957264	1.045667	-1.640241
H	-0.547624	1.121636	-2.533264
H	-1.023146	0.082588	-1.450537
H	3.004536	0.471637	-1.004357

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963007
O1	H3	0.963026
H4	O9	1.022897
H5	O13	0.976660
H6	O17	0.985244
O7	H8	0.981846
O7	H11	0.962673
O9	H10	1.026797
O9	H12	1.060314
O13	H14	0.963015
O15	H28	0.963882
O15	H16	0.984424
O17	H18	0.962812
O19	H21	0.962826
O19	H20	0.985194
O22	H24	0.962994
O22	H23	0.990770
O25	H27	0.983793
O25	H26	0.985427

Solvation input


CPCM Dielectric	-0.13926399Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04526755	Eh
Nuclear Repulsion	611.42783420	Eh
Electronic Energy	-1298.47310175	Eh
One Electron Energy	-2151.35434598	Eh
Two Electron Energy	852.88124422	Eh
Potential Energy	-1369.67933702	Eh
Kinetic Energy	682.63406947	Eh
Virial Ratio	2.00646202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.60980	0.33055	0.94036
y	-1.69688	0.36947	-1.32741
z	-0.83188	-0.09900	-0.93088
μ [Debye]			4.76397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04526755	Eh
Dispersion correction	-0.01039751	Eh
Final Single Point Energy	-686.97765315	Eh
CPCM Dielectric	-0.13926399	Eh
Nuclear Repulsion	611.4278342	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.161391	1.290295	-4.096090
H	0.259205	2.236882	-4.244019
H	-0.523354	1.026803	-4.719838
H	1.471636	1.378834	-0.013970
H	-1.654861	-1.474985	1.981627
H	0.545985	-1.815831	-0.159062
O	-0.000263	-1.152466	2.682895
H	0.581634	-1.460447	1.954665
O	0.616640	1.937785	0.045191
H	0.213726	1.775898	0.975376
H	0.361692	-1.518466	3.496310
H	-0.057703	1.564170	-0.682506
O	-2.432306	-1.533439	1.393396
H	-2.812823	-0.649183	1.423747
O	2.699425	0.467556	-0.091064
H	2.304256	-0.423529	0.048737
O	1.353796	-1.818627	0.404600
H	1.740578	-2.695829	0.314644
O	-0.364002	1.498798	2.351186
H	-0.199249	0.545359	2.535806
H	0.162192	1.976920	3.001050
O	-1.014510	-1.562189	-0.886712
H	-1.610052	-1.591700	-0.095915
H	-1.335015	-2.241569	-1.489270
O	-0.966720	1.049498	-1.638036
H	-0.559623	1.124541	-2.532724
H	-1.030563	0.086312	-1.448407
H	2.997861	0.466960	-1.007503

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963056
O1	H3	0.962998
H4	O9	1.023203
H5	O13	0.976654
H6	O17	0.985029
O7	H8	0.981721
O7	H11	0.962607
O9	H10	1.026543
O9	H12	1.060127
O13	H14	0.963132
O15	H28	0.963807
O15	H16	0.984751
O17	H18	0.962900
O19	H20	0.985025
O19	H21	0.963226
O22	H24	0.962994
O22	H23	0.990404
O25	H27	0.983749
O25	H26	0.985812

Solvation input


CPCM Dielectric	-0.13943179Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04527270	Eh
Nuclear Repulsion	611.43798906	Eh
Electronic Energy	-1298.48326176	Eh
One Electron Energy	-2151.36922451	Eh
Two Electron Energy	852.88596275	Eh
Potential Energy	-1369.67998016	Eh
Kinetic Energy	682.63470746	Eh
Virial Ratio	2.00646109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61436	0.33527	0.94963
y	-1.70653	0.36877	-1.33775
z	-0.83579	-0.10298	-0.93877
μ [Debye]			4.80437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0452727	Eh
Dispersion correction	-0.01039733	Eh
Final Single Point Energy	-686.97767445	Eh
CPCM Dielectric	-0.13943179	Eh
Nuclear Repulsion	611.43798906	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.158860	1.290123	-4.093123
H	0.257198	2.236612	-4.240949
H	-0.524973	1.025953	-4.717269
H	1.469236	1.377922	-0.022300
H	-1.656638	-1.475981	1.978522
H	0.550444	-1.816128	-0.157848
O	-0.004543	-1.153574	2.683227
H	0.580564	-1.460573	1.957096
O	0.615562	1.938205	0.042326
H	0.219894	1.777459	0.975471
H	0.354877	-1.519483	3.497682
H	-0.065305	1.565343	-0.679318
O	-2.433595	-1.533097	1.389729
H	-2.813631	-0.648668	1.418038
O	2.697419	0.468415	-0.094735
H	2.307464	-0.423842	0.054570
O	1.356602	-1.818896	0.408220
H	1.744565	-2.695792	0.318560
O	-0.358762	1.500889	2.351381
H	-0.202168	0.545869	2.538491
H	0.171161	1.976462	3.000802
O	-1.010324	-1.561848	-0.887996
H	-1.607178	-1.591612	-0.098445
H	-1.330005	-2.240995	-1.491274
O	-0.971325	1.050739	-1.637434
H	-0.560741	1.127018	-2.530558
H	-1.032365	0.087228	-1.448362
H	2.996682	0.460614	-1.010381

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962998
O1	H3	0.962794
H4	O9	1.023158
H5	O13	0.976525
H6	O17	0.985054
O7	H8	0.981766
O7	H11	0.962501
O9	H10	1.026232
O9	H12	1.059894
O13	H14	0.963039
O15	H28	0.963341
O15	H16	0.985129
O17	H18	0.963068
O19	H20	0.985695
O19	H21	0.963709
O22	H24	0.963006
O22	H23	0.990208
O25	H27	0.983782
O25	H26	0.985935

Solvation input


CPCM Dielectric	-0.13939112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04528080	Eh
Nuclear Repulsion	611.43027474	Eh
Electronic Energy	-1298.47555555	Eh
One Electron Energy	-2151.35855350	Eh
Two Electron Energy	852.88299795	Eh
Potential Energy	-1369.67993242	Eh
Kinetic Energy	682.63465162	Eh
Virial Ratio	2.00646119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62351	0.33780	0.96131
y	-1.71616	0.36813	-1.34803
z	-0.82607	-0.10456	-0.93063
μ [Debye]			4.82765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0452808	Eh
Dispersion correction	-0.01039534	Eh
Final Single Point Energy	-686.97769039	Eh
CPCM Dielectric	-0.13939112	Eh
Nuclear Repulsion	611.43027474	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF70_orca
O	0.158860	1.290123	-4.093123
H	0.257198	2.236612	-4.240949
H	-0.524973	1.025953	-4.717269
H	1.469236	1.377922	-0.022300
H	-1.656638	-1.475981	1.978522
H	0.550444	-1.816128	-0.157848
O	-0.004543	-1.153574	2.683227
H	0.580564	-1.460573	1.957096
O	0.615562	1.938205	0.042326
H	0.219894	1.777459	0.975471
H	0.354877	-1.519483	3.497682
H	-0.065305	1.565343	-0.679318
O	-2.433595	-1.533097	1.389729
H	-2.813631	-0.648668	1.418038
O	2.697419	0.468415	-0.094735
H	2.307464	-0.423842	0.054570
O	1.356602	-1.818896	0.408220
H	1.744565	-2.695792	0.318560
O	-0.358762	1.500889	2.351381
H	-0.202168	0.545869	2.538491
H	0.171161	1.976462	3.000802
O	-1.010324	-1.561848	-0.887996
H	-1.607178	-1.591612	-0.098445
H	-1.330005	-2.240995	-1.491274
O	-0.971325	1.050739	-1.637434
H	-0.560741	1.127018	-2.530558
H	-1.032365	0.087228	-1.448362
H	2.996682	0.460614	-1.010381

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H2	0.962998
O1	H3	0.962794
H4	O9	1.023158
H5	O13	0.976525
H6	O17	0.985054
O7	H8	0.981766
O7	H11	0.962501
O9	H10	1.026232
O9	H12	1.059894
O13	H14	0.963039
O15	H28	0.963341
O15	H16	0.985129
O17	H18	0.963068
O19	H20	0.985695
O19	H21	0.963709
O22	H24	0.963006
O22	H23	0.990208
O25	H27	0.983782
O25	H26	0.985935

Solvation input


CPCM Dielectric	-0.13939088Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04527892	Eh
Nuclear Repulsion	611.43027474	Eh
Electronic Energy	-1298.47555366	Eh
One Electron Energy	-2151.35844880	Eh
Two Electron Energy	852.88289514	Eh
Potential Energy	-1369.67979680	Eh
Kinetic Energy	682.63451788	Eh
Virial Ratio	2.00646138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.62351	0.33785	0.96136
y	-1.71616	0.36810	-1.34805
z	-0.82607	-0.10460	-0.93067
μ [Debye]			4.82782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04527892	Eh
Dispersion correction	-0.01039534	Eh
Final Single Point Energy	-686.9776885	Eh
CPCM Dielectric	-0.13939088	Eh
Nuclear Repulsion	611.43027474	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances